methyl 3-[[(1R)-1-(2-methoxy-5-methylphenyl)ethyl]carbamoyl]-5-nitrobenzoate

C19H20N2O6 — CID 9262366

IUPACmethyl 3-[[(1R)-1-(2-methoxy-5-methylphenyl)ethyl]carbamoyl]-5-nitrobenzoate
SMILESCOC(=O)c1cc(C(=O)N[C@H](C)c2cc(C)ccc2OC)cc([N+](=O)[O-])c1
InChIInChI=1S/C19H20N2O6/c1-11-5-6-17(26-3)16(7-11)12(2)20-18(22)13-8-14(19(23)27-4)10-15(9-13)21(24)25/h5-10,12H,1-4H3,(H,20,22)/t12-/m1/s1
InChIKeyZXHDDVWEHKHYIP-GFCCVEGCSA-N
MW372.38 g/mol
LogP3.19
Rot. Bonds6

About methyl 3-[[(1R)-1-(2-methoxy-5-methylphenyl)ethyl]carbamoyl]-5-nitrobenzoate

methyl 3-[[(1R)-1-(2-methoxy-5-methylphenyl)ethyl]carbamoyl]-5-nitrobenzoate (PubChem CID 9262366) has the molecular formula C19H20N2O6 and a molecular weight of 372.38 g/mol. Its IUPAC name is methyl 3-[[(1R)-1-(2-methoxy-5-methylphenyl)ethyl]carbamoyl]-5-nitrobenzoate.

Molecular Properties

Compound Namemethyl 3-[[(1R)-1-(2-methoxy-5-methylphenyl)ethyl]carbamoyl]-5-nitrobenzoate
PubChem CID9262366
Molecular FormulaC19H20N2O6
Molecular Weight372.38 g/mol
Exact Mass372.13
IUPAC Namemethyl 3-[[(1R)-1-(2-methoxy-5-methylphenyl)ethyl]carbamoyl]-5-nitrobenzoate
SMILESCOC(=O)c1cc(C(=O)N[C@H](C)c2cc(C)ccc2OC)cc([N+](=O)[O-])c1
InChIInChI=1S/C19H20N2O6/c1-11-5-6-17(26-3)16(7-11)12(2)20-18(22)13-8-14(19(23)27-4)10-15(9-13)21(24)25/h5-10,12H,1-4H3,(H,20,22)/t12-/m1/s1
InChIKeyZXHDDVWEHKHYIP-GFCCVEGCSA-N
XLogP3.19
TPSA107.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.38
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

methyl 3-[[(1S)-1-(2,4-dichlorophenyl)ethyl]carbamoyl]-5-nitrobenzoate
CID 8503256
N-[(1S)-1-(2-methoxy-5-methylphenyl)ethyl]-4-(methylamino)-3-nitrobenzamide
CID 9263243
4-ethoxy-N-[(1S)-1-(2-methoxy-5-methylphenyl)ethyl]-3-nitrobenzamide
CID 9264106
3,5-difluoro-N-[(1S)-1-(2-methoxy-5-methylphenyl)ethyl]benzamide
CID 9262765
N-[1-(2-methoxy-5-methylphenyl)ethyl]-3,4-dimethylbenzamide
CID 84966349
methyl 3-[(2,4-dimethylphenyl)carbamoyl]-5-nitrobenzoate
CID 869200
N-[(1R)-1-(2-methoxy-5-methylphenyl)ethyl]-4-(trifluoromethyl)benzamide
CID 9048385
N-[(1S)-1-(2-methoxy-5-methylphenyl)ethyl]-2,3-dihydro-1H-indene-5-carboxamide
CID 9262557
methyl 3-[[(2S)-1-methoxypropan-2-yl]carbamoyl]-5-nitrobenzoate
CID 883976
methyl 3-[(2-hydroxy-4-methylphenyl)carbamoyl]-5-nitrobenzoate
CID 9495576
3-fluoro-N-[1-(2-methoxy-5-methylphenyl)ethyl]benzamide
CID 51212297
4-cyano-N-[(1R)-1-(2-methoxy-5-methylphenyl)ethyl]benzamide
CID 9262341

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[(1R)-1-(2-methoxy-5-methylphenyl)ethyl]carbamoyl]-5-nitrobenzoate?
The IUPAC name of methyl 3-[[(1R)-1-(2-methoxy-5-methylphenyl)ethyl]carbamoyl]-5-nitrobenzoate (CID 9262366) is methyl 3-[[(1R)-1-(2-methoxy-5-methylphenyl)ethyl]carbamoyl]-5-nitrobenzoate.
What is the SMILES notation for methyl 3-[[(1R)-1-(2-methoxy-5-methylphenyl)ethyl]carbamoyl]-5-nitrobenzoate?
The canonical SMILES for methyl 3-[[(1R)-1-(2-methoxy-5-methylphenyl)ethyl]carbamoyl]-5-nitrobenzoate is COC(=O)c1cc(C(=O)N[C@H](C)c2cc(C)ccc2OC)cc([N+](=O)[O-])c1.
What is the InChIKey of methyl 3-[[(1R)-1-(2-methoxy-5-methylphenyl)ethyl]carbamoyl]-5-nitrobenzoate?
The InChIKey is ZXHDDVWEHKHYIP-GFCCVEGCSA-N. The full InChI is InChI=1S/C19H20N2O6/c1-11-5-6-17(26-3)16(7-11)12(2)20-18(22)13-8-14(19(23)27-4)10-15(9-13)21(24)25/h5-10,12H,1-4H3,(H,20,22)/t12-/m1/s1.
What are the key properties of methyl 3-[[(1R)-1-(2-methoxy-5-methylphenyl)ethyl]carbamoyl]-5-nitrobenzoate?
methyl 3-[[(1R)-1-(2-methoxy-5-methylphenyl)ethyl]carbamoyl]-5-nitrobenzoate has a molecular weight of 372.38 g/mol, XLogP of 3.19, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[(1R)-1-(2-methoxy-5-methylphenyl)ethyl]carbamoyl]-5-nitrobenzoate is sourced from PubChem (CID 9262366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).